5-(methoxymethyl)-N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 489575
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C26H35N5O4/c1-18(2)15-22(27-26(32)23-10-9-21(35-23)17-33-3)25-29-28-24-11-12-30(13-14-31(24)25)16-19-5-7-20(34-4)8-6-19/h5-10,18,22H,11-17H2,1-4H3,(H,27,32)
• InChIKey: SDWJKRFMLLRKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• 别名: N-{1-[7-(4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11565376
• LogD (pH = 7.4): 1.6441519
• Log P: 2.315708
• 摩尔折射率: 135.7193 cm^3
• 极化性: 51.115673 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.44
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7